Structure and Bonding in the Ubiquitous Icosahedral Metallic Gold Cluster Au₁₄₄(SR)₆₀

Density-functional theory computations on a cluster Au₁₄₄(SR)₆₀ with an icosahedral Au₁₁₄ core with 30 RS−Au−SR units protecting its surface yield an excellent fit of the structure factor to the experimental X-ray scattering structure factor measured earlier for 29 kDa thiolate-protected gold clusters. This cluster has a special combination of atomic and electronic structure that provides explanations for the observed stability and capacitive charging properties with several available oxidation states in electrochemistry and optical absorption extending well into the infrared region.